4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine

C17H14Cl2N4OS — CID 129039817

IUPAC4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine
SMILESC=C(NC)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C17H14Cl2N4OS/c1-7(21-2)12-5-9-14(22-17(20)23-16(9)25-12)13-8-3-4-24-15(8)11(19)6-10(13)18/h5-6,21H,1,3-4H2,2H3,(H2,20,22,23)
InChIKeyNNSNLAKQTWXXFR-UHFFFAOYSA-N
MW393.30 g/mol
LogP4.37
Rot. Bonds3

About 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine

4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine (PubChem CID 129039817) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine
PubChem CID129039817
Molecular FormulaC17H14Cl2N4OS
Molecular Weight393.30 g/mol
Exact Mass392.03
IUPAC Name4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine
SMILESC=C(NC)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C17H14Cl2N4OS/c1-7(21-2)12-5-9-14(22-17(20)23-16(9)25-12)13-8-3-4-24-15(8)11(19)6-10(13)18/h5-6,21H,1,3-4H2,2H3,(H2,20,22,23)
InChIKeyNNSNLAKQTWXXFR-UHFFFAOYSA-N
XLogP4.37
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine (CID 129039817) is 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine is C=C(NC)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1.
What is the InChIKey of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is NNSNLAKQTWXXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c1-7(21-2)12-5-9-14(22-17(20)23-16(9)25-12)13-8-3-4-24-15(8)11(19)6-10(13)18/h5-6,21H,1,3-4H2,2H3,(H2,20,22,23).
What are the key properties of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 393.30 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(methylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 129039817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).